Table 2.
NMR statistics.
| Con089* | Du151.2 | ZM197M.PB7 | HxB2-AA† | |
|---|---|---|---|---|
| Total NOE restraints | 440 | 383 | 430 | 335 |
| Intra-residue | 145 | 138 | 175 | 159 |
| Medium range (<=4) | 286 | 233 | 251 | 170 |
| Long range(>4) | 9 | 12 | 4 | 6 |
|
| ||||
| Dihedral angle restraints | 45 | 47 | 46 | 47 |
|
| ||||
| RDC restraints | 60 | 58 | 55 | 50 |
|
| ||||
| Membrane depth restraints | 14 | 15 | 15 | 16 |
|
| ||||
| Backbone <RMSD> to mean | ||||
| (666–682) | 0.78 Å | 0.94 Å | 0.32 Å | 0.59 Å |
| N-helix (666–672) | 0.04 Å | 0.05 Å | 0.05 Å | 0.09 ņ |
| C-helix (675–682) | 0.06 Å | 0.32 Å | 0.06 Å | 0.08 ņ |
|
| ||||
| Ramachandran statistics | ||||
| Most favored regions | 81.2 % | 76.8 % | 83.6 %% | 78.8 % |
| Additionally allowed regions | 18.4 % | 21.6 % | 16.4 % % | 21.2 % |
| Generously allowed regions | 0.4 % | 1.6 % | 0 % % | 0 % |
| Disallowed regions | 0 % | 0 % | 0 % | 0 % |
|
| ||||
| Alignment tensor | ||||
| Da (N-helix) | 9.32+/−0.11* | 9.32+/−0.04 | 4.51+/−0.02 | 7.19+/−0.06† |
| R (N-helix) | 0.13+/−0.01* | 0.18+/−0.01 | 0.38 +/−0.01 | 0.43+/−0.01† |
| Da (C-helix) | 4.74+/−0.04* | 4.12+/−0.09 | 2.72+/−0.03 | 4.98+/−0.04† |
| R (C-helix) | 0.53+/−0.02* | 0.41+/−0.04 | 0.13+/−0.01 | 0.31+/−0.01† |
*
The alignment tensor parameters for Con089 shown above were obtained with D-JNH, D-JCAHA RDCs only. RDCs of D-JNCO, D-JCOCA were acquired with a second DNA sample that yield Da=9.71+/−0.04, R=0.24+/−0.01 for N-helix, Da=4.24+/−0.03, R=0.48+/−0.01 for C-helix.
†
The HxB2-AA ensemble has 10 accepted conformers selected from 30 calculated structures (20 for other peptides). The N-and C-helix regions for HxB2-AA are defined as 666–673, and 678–682 respectively.